Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.7535,-1.5551,-2.013;1.0269,-1.5548,-2.9312;-.1155,-1.1134,-1.995;1.5709,1.0906,-.6461;-2.3842,-.866,.7287;-2.176,-1.7824,.9189;-.0317,2.0379,-.5365;-.2705,1.824,.3744;-1.7911,-.3319,1.3051;-.6166,1.4811,-1.0684;2.2153,.361,-.5667;1.8172,-.3633,-1.0836;-1.6065,-.1466,-1.6885;-1.9644,-.4435,-.8122;-2.3552,-.0703,-2.2819;1.8479,-.2689,1.9392;2.0972,-.0324,.9986;2.0032,-1.211,2.0226;-.5868,.6085,2.0552;-.7211,1.0563,2.8919;.3411,.2318,2.0708; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 388.7460360397 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.850e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.7535,-1.5551,-2.013;1.0269,-1.5548,-2.9312;-.1155,-1.1134,-1.995;1.5709,1.0906,-.6461;-2.3842,-.866,.7287;-2.176,-1.7824,.9189;-.0317,2.0379,-.5365;-.2705,1.824,.3744;-1.7911,-.3319,1.3051;-.6166,1.4811,-1.0684;2.2153,.361,-.5667;1.8172,-.3633,-1.0836;-1.6065,-.1466,-1.6885;-1.9644,-.4435,-.8122;-2.3552,-.0703,-2.2819;1.8479,-.2689,1.9392;2.0972,-.0324,.9986;2.0032,-1.211,2.0226;-.5868,.6085,2.0552;-.7211,1.0563,2.8919;.3411,.2318,2.0708; -533.96615936 388.74603604 -922.71219540 -1510.68969428 587.97749888 -1064.75111753 530.78495818 2.00599339 35.000015885649 35.000015885649 70.000031771298 -35.081587459244 -3.125658920612 -38.207246379856 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5949 -530.4549 -530.4519 -530.0666 -529.9374 -529.5793 -529.3480 -30.8288 -30.5170 -30.2665 -30.0212 -29.8361 -29.6328 -29.1182 -16.7108 -16.5352 -16.4429 -16.0663 -15.8441 -15.4387 -15.2004 -13.5737 -12.9855 -12.5225 -12.0318 -11.8248 -11.7643 -11.1364 -10.4202 -10.3040 -10.2878 -9.9002 -9.8005 -9.4434 -9.1381 2.5784 3.5247 3.9648 4.3401 4.4982 5.4160 6.9851 7.5671 7.8752 8.4755 9.1713 9.3695 9.4830 10.4598 22.3242 22.6154 22.8583 23.3753 23.7913 24.0048 24.4974 25.0251 25.2574 25.7041 26.0688 26.4054 26.8874 27.1572 27.6458 27.9217 28.1278 28.6048 28.9602 29.5433 29.7990 30.8816 31.4790 31.7554 32.1873 32.7086 32.7768 33.0135 33.4578 34.1607 34.4328 35.4807 37.5861 38.7057 38.9776 45.7743 47.8984 48.0445 48.1852 48.2365 48.3465 48.4484 48.5888 48.6451 48.7133 48.8109 48.8472 48.9721 49.0824 49.1976 49.2988 49.5594 49.6541 50.0001 50.7153 50.8463 52.3398 53.0386 53.3055 53.5709 54.2746 54.4048 55.7429 67.0049 68.3637 68.7206 69.4018 69.6949 69.9553 70.1920 73.7858 73.9248 74.3621 75.2241 75.6360 76.0455 77.4812 686.0321 690.7401 691.4641 692.6250 694.8449 695.2097 696.6735 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.864620 0.416951 0.448618 0.441881 -0.869707 0.422129 -0.872137 0.426428 0.466236 0.431389 -0.903335 0.438312 -0.884411 0.466155 0.429202 -0.881564 0.466160 0.417205 -0.893624 0.430315 0.468417 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8646 0.5830 0.5514 0.5581 8.8697 0.5779 8.8721 0.5736 0.5338 0.5686 8.9033 0.5617 8.8844 0.5338 0.5708 8.8816 0.5338 0.5828 8.8936 0.5697 0.5316 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8646 0.4170 0.4486 0.4419 -0.8697 0.4221 -0.8721 0.4264 0.4662 0.4314 -0.9033 0.4383 -0.8844 0.4662 0.4292 -0.8816 0.4662 0.4172 -0.8936 0.4303 0.4684 1.6533 0.8062 0.8183 0.8274 1.6672 0.8022 1.6568 0.8285 0.8050 0.8268 1.6475 0.8304 1.6693 0.8071 0.7978 1.6525 0.8101 0.8066 1.6596 0.7967 0.8080 1.6533 0.8062 0.8183 0.8274 1.6672 0.8022 1.6568 0.8285 0.8050 0.8268 1.6475 0.8304 1.6693 0.8071 0.7978 1.6525 0.8101 0.8066 1.6596 0.7967 0.8080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8072 0.6912 0.1289 0.1242 0.1332 0.6954 0.8019 0.6549 0.1793 0.7481 0.7376 0.1484 0.7004 0.2009 0.6249 0.7952 0.6094 0.8047 0.2035 0.7937 0.5997 0 1 0 2 0 11 2 12 3 6 3 10 4 5 4 8 4 13 6 7 6 9 8 18 10 11 10 16 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007183285 -533.916052478720 -1.30583 0.01434 -1.29149 -1.29931 0.09421 -1.20511 -0.06088 0.07184 0.01097 1.76645 4.48996 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.7543,-1.555,-2.0132;1.0267,-1.5513,-2.9319;-.1147,-1.1134,-1.9932;1.5722,1.0908,-.647;-2.3846,-.8669,.7291;-2.177,-1.783,.9206;-.0313,2.0367,-.5374;-.2708,1.8242,.3735;-1.7914,-.332,1.3046;-.6162,1.4795,-1.0689;2.2168,.3615,-.5662;1.8192,-.363,-1.0833;-1.6074,-.1474,-1.6878;-1.9655,-.4426,-.8112;-2.3561,-.0698,-2.2812;1.8475,-.2696,1.9391;2.097,-.0329,.9986;2.0021,-1.2118,2.022;-.5872,.6081,2.0549;-.7213,1.0574,2.8907;.341,.2323,2.0704; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 388.7313009636 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.847e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.7543,-1.555,-2.0132;1.0267,-1.5513,-2.9319;-.1147,-1.1134,-1.9932;1.5722,1.0908,-.647;-2.3846,-.8669,.7291;-2.177,-1.783,.9206;-.0313,2.0367,-.5374;-.2708,1.8242,.3735;-1.7914,-.332,1.3046;-.6162,1.4795,-1.0689;2.2168,.3615,-.5662;1.8192,-.363,-1.0833;-1.6074,-.1474,-1.6878;-1.9655,-.4426,-.8112;-2.3561,-.0698,-2.2812;1.8475,-.2696,1.9391;2.097,-.0329,.9986;2.0021,-1.2118,2.022;-.5872,.6081,2.0549;-.7213,1.0574,2.8907;.341,.2323,2.0704; -533.96615212 388.73130096 -922.69745308 -1510.65917401 587.96172093 -1064.75185150 530.78569939 2.00599197 35.000015022051 35.000015022051 70.000030044102 -35.081666008269 -3.125652164980 -38.207318173249 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5950 -530.4550 -530.4527 -530.0628 -529.9350 -529.5830 -529.3519 -30.8297 -30.5172 -30.2665 -30.0198 -29.8363 -29.6362 -29.1210 -16.7137 -16.5363 -16.4448 -16.0620 -15.8434 -15.4419 -15.2016 -13.5750 -12.9856 -12.5226 -12.0308 -11.8244 -11.7674 -11.1379 -10.4211 -10.3048 -10.2882 -9.8989 -9.7989 -9.4472 -9.1400 2.5781 3.5246 3.9652 4.3408 4.4988 5.4135 6.9812 7.5660 7.8774 8.4738 9.1724 9.3649 9.4838 10.4622 22.3247 22.6153 22.8583 23.3746 23.7908 24.0046 24.4979 25.0239 25.2546 25.7029 26.0709 26.4034 26.8903 27.1544 27.6434 27.9215 28.1276 28.6060 28.9566 29.5411 29.8007 30.8806 31.4810 31.7605 32.1920 32.7099 32.7791 33.0081 33.4608 34.1620 34.4271 35.4788 37.5810 38.6964 38.9856 45.7749 47.8989 48.0427 48.1828 48.2381 48.3459 48.4489 48.5873 48.6448 48.7133 48.8110 48.8488 48.9707 49.0828 49.1960 49.2953 49.5585 49.6495 49.9993 50.7118 50.8485 52.3382 53.0416 53.3049 53.5728 54.2738 54.4017 55.7447 66.9986 68.3583 68.7226 69.3993 69.6975 69.9603 70.1860 73.7859 73.9238 74.3774 75.2126 75.6461 76.0494 77.4890 686.0340 690.7436 691.4656 692.6179 694.8438 695.2085 696.6727 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.864460 0.416895 0.448575 0.441941 -0.869887 0.422240 -0.872146 0.426377 0.466306 0.431357 -0.903221 0.438220 -0.884535 0.466234 0.429230 -0.881575 0.466161 0.417208 -0.893718 0.430315 0.468481 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8645 0.5831 0.5514 0.5581 8.8699 0.5778 8.8721 0.5736 0.5337 0.5686 8.9032 0.5618 8.8845 0.5338 0.5708 8.8816 0.5338 0.5828 8.8937 0.5697 0.5315 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8645 0.4169 0.4486 0.4419 -0.8699 0.4222 -0.8721 0.4264 0.4663 0.4314 -0.9032 0.4382 -0.8845 0.4662 0.4292 -0.8816 0.4662 0.4172 -0.8937 0.4303 0.4685 1.6535 0.8063 0.8183 0.8273 1.6670 0.8021 1.6567 0.8285 0.8049 0.8269 1.6476 0.8305 1.6692 0.8070 0.7978 1.6525 0.8101 0.8066 1.6595 0.7967 0.8080 1.6535 0.8063 0.8183 0.8273 1.6670 0.8021 1.6567 0.8285 0.8049 0.8269 1.6476 0.8305 1.6692 0.8070 0.7978 1.6525 0.8101 0.8066 1.6595 0.7967 0.8080 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8072 0.6914 0.1288 0.1240 0.1330 0.6954 0.8018 0.6549 0.1793 0.7482 0.7375 0.1483 0.7006 0.2009 0.6248 0.7952 0.6094 0.8047 0.2035 0.7937 0.5997 0 1 0 2 0 11 2 12 3 6 3 10 4 5 4 8 4 13 6 7 6 9 8 18 10 11 10 16 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007182972 -533.916059107019 -1.30765 0.01505 -1.29259 -1.29020 0.09261 -1.19759 -0.06070 0.07211 0.01141 1.76214 4.47901 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.7553,-1.5532,-2.0132;1.0263,-1.5487,-2.9323;-.1142,-1.1126,-1.9922;1.5741,1.0911,-.6467;-2.3855,-.8671,.7301;-2.1795,-1.7833,.9225;-.031,2.0358,-.539;-.2698,1.8231,.3721;-1.7918,-.3323,1.3048;-.6155,1.4778,-1.07;2.2193,.3624,-.5658;1.8219,-.3622,-1.0829;-1.6088,-.1466,-1.6864;-1.9656,-.4455,-.8105;-2.3576,-.0698,-2.2796;1.8465,-.2703,1.9387;2.0973,-.0332,.9987;2.0008,-1.2126,2.0213;-.5876,.6091,2.0537;-.7213,1.0577,2.89;.3399,.2319,2.0689; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 388.7255091022 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.848e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.7553,-1.5532,-2.0132;1.0263,-1.5487,-2.9323;-.1142,-1.1126,-1.9922;1.5741,1.0911,-.6467;-2.3855,-.8671,.7301;-2.1795,-1.7833,.9225;-.031,2.0358,-.539;-.2698,1.8231,.3721;-1.7918,-.3323,1.3048;-.6155,1.4778,-1.07;2.2193,.3624,-.5658;1.8219,-.3622,-1.0829;-1.6088,-.1466,-1.6864;-1.9656,-.4455,-.8105;-2.3576,-.0698,-2.2796;1.8465,-.2703,1.9387;2.0973,-.0332,.9987;2.0008,-1.2126,2.0213;-.5876,.6091,2.0537;-.7213,1.0577,2.89;.3399,.2319,2.0689; -533.96615031 388.72550910 -922.69165942 -1510.64634037 587.95468095 -1064.75213933 530.78598902 2.00599142 35.000014732739 35.000014732739 70.000029465478 -35.081711679070 -3.125647902214 -38.207359581284 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5935 -530.4552 -530.4517 -530.0704 -529.9376 -529.5754 -529.3529 -30.8303 -30.5175 -30.2685 -30.0231 -29.8383 -29.6308 -29.1221 -16.7151 -16.5382 -16.4471 -16.0622 -15.8452 -15.4368 -15.2007 -13.5745 -12.9851 -12.5236 -12.0330 -11.8266 -11.7650 -11.1384 -10.4195 -10.3045 -10.2893 -9.9012 -9.8028 -9.4437 -9.1403 2.5784 3.5247 3.9618 4.3401 4.4974 5.4178 6.9828 7.5649 7.8795 8.4750 9.1725 9.3611 9.4824 10.4600 22.3269 22.6154 22.8583 23.3719 23.7918 24.0047 24.4990 25.0259 25.2519 25.7001 26.0741 26.4054 26.8914 27.1552 27.6429 27.9224 28.1277 28.6098 28.9609 29.5413 29.8065 30.8699 31.4750 31.7570 32.1935 32.7080 32.7793 33.0060 33.4621 34.1564 34.4212 35.4807 37.5923 38.6978 38.9873 45.7748 47.8971 48.0444 48.1832 48.2374 48.3452 48.4466 48.5865 48.6425 48.7097 48.8101 48.8472 48.9695 49.0806 49.1967 49.2999 49.5573 49.6500 49.9975 50.7152 50.8522 52.3417 53.0400 53.3038 53.5732 54.2763 54.4026 55.7533 67.0122 68.3472 68.7267 69.3930 69.6954 69.9553 70.1799 73.7919 73.9252 74.3678 75.2046 75.6440 76.0546 77.4857 686.0332 690.7416 691.4607 692.6262 694.8403 695.2104 696.6703 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.864439 0.416958 0.448461 0.441867 -0.869787 0.422158 -0.872337 0.426374 0.466291 0.431470 -0.903018 0.438213 -0.884540 0.466205 0.429249 -0.881567 0.466101 0.417199 -0.893652 0.430367 0.468426 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8644 0.5830 0.5515 0.5581 8.8698 0.5778 8.8723 0.5736 0.5337 0.5685 8.9030 0.5618 8.8845 0.5338 0.5708 8.8816 0.5339 0.5828 8.8937 0.5696 0.5316 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8644 0.4170 0.4485 0.4419 -0.8698 0.4222 -0.8723 0.4264 0.4663 0.4315 -0.9030 0.4382 -0.8845 0.4662 0.4292 -0.8816 0.4661 0.4172 -0.8937 0.4304 0.4684 1.6535 0.8062 0.8184 0.8274 1.6671 0.8022 1.6565 0.8285 0.8050 0.8268 1.6479 0.8304 1.6692 0.8070 0.7978 1.6524 0.8102 0.8067 1.6596 0.7966 0.8080 1.6535 0.8062 0.8184 0.8274 1.6671 0.8022 1.6565 0.8285 0.8050 0.8268 1.6479 0.8304 1.6692 0.8070 0.7978 1.6524 0.8102 0.8067 1.6596 0.7966 0.8080 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8072 0.6917 0.1286 0.1239 0.1331 0.6955 0.8018 0.6548 0.1793 0.7482 0.7373 0.1484 0.7008 0.2009 0.6248 0.7951 0.6094 0.8047 0.2034 0.7937 0.5998 0 1 0 2 0 11 2 12 3 6 3 10 4 5 4 8 4 13 6 7 6 9 8 18 10 11 10 16 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007183027 -533.916054360692 -1.30827 0.01506 -1.29321 -1.29733 0.09344 -1.20390 -0.06002 0.07238 0.01236 1.76689 4.49108 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.7558,-1.5517,-2.0131;1.0269,-1.548,-2.9322;-.1139,-1.1118,-1.9931;1.5757,1.0914,-.6457;-2.3864,-.8675,.7313;-2.1799,-1.7839,.9226;-.0303,2.0345,-.5404;-.2691,1.8227,.3709;-1.7927,-.333,1.3065;-.6158,1.4768,-1.0708;2.2211,.3627,-.5657;1.8233,-.3614,-1.083;-1.6095,-.1479,-1.6855;-1.9676,-.4441,-.8091;-2.3579,-.0696,-2.279;1.846,-.2709,1.9384;2.0978,-.0328,.9989;2.0002,-1.2133,2.0204;-.588,.6096,2.053;-.7217,1.0583,2.8892;.3393,.2317,2.0686; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 388.7183599133 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.850e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.7558,-1.5517,-2.0131;1.0269,-1.548,-2.9322;-.1139,-1.1118,-1.9931;1.5757,1.0914,-.6457;-2.3864,-.8675,.7313;-2.1799,-1.7839,.9226;-.0303,2.0345,-.5404;-.2691,1.8227,.3709;-1.7927,-.333,1.3065;-.6158,1.4768,-1.0708;2.2211,.3627,-.5657;1.8233,-.3614,-1.083;-1.6095,-.1479,-1.6855;-1.9676,-.4441,-.8091;-2.3579,-.0696,-2.279;1.846,-.2709,1.9384;2.0978,-.0328,.9989;2.0002,-1.2133,2.0204;-.588,.6096,2.053;-.7217,1.0583,2.8892;.3393,.2317,2.0686; -533.96614139 388.71835991 -922.68450130 -1510.63405957 587.94955827 -1064.75170772 530.78556633 2.00599220 35.000013845500 35.000013845500 70.000027691000 -35.081706389600 -3.125645669704 -38.207352059304 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5903 -530.4535 -530.4498 -530.0660 -529.9373 -529.5776 -529.3508 -30.8275 -30.5160 -30.2659 -30.0210 -29.8372 -29.6313 -29.1205 -16.7113 -16.5368 -16.4445 -16.0602 -15.8448 -15.4374 -15.1977 -13.5719 -12.9834 -12.5227 -12.0313 -11.8247 -11.7658 -11.1370 -10.4182 -10.3026 -10.2874 -9.9002 -9.8004 -9.4429 -9.1391 2.5798 3.5255 3.9632 4.3410 4.4982 5.4180 6.9849 7.5664 7.8789 8.4761 9.1723 9.3637 9.4824 10.4596 22.3252 22.6163 22.8606 23.3731 23.7923 24.0062 24.4995 25.0257 25.2508 25.7006 26.0767 26.4053 26.8932 27.1548 27.6431 27.9228 28.1290 28.6130 28.9587 29.5436 29.8106 30.8781 31.4732 31.7547 32.1908 32.7088 32.7791 33.0047 33.4625 34.1586 34.4265 35.4834 37.5882 38.6972 38.9877 45.7754 47.9004 48.0453 48.1835 48.2405 48.3468 48.4483 48.5869 48.6433 48.7114 48.8115 48.8502 48.9706 49.0813 49.1965 49.3002 49.5586 49.6488 49.9986 50.7162 50.8532 52.3452 53.0396 53.3058 53.5750 54.2787 54.4034 55.7506 67.0104 68.3504 68.7248 69.3934 69.6946 69.9590 70.1797 73.7930 73.9230 74.3679 75.2107 75.6387 76.0500 77.4807 686.0345 690.7419 691.4600 692.6234 694.8412 695.2096 696.6684 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.864424 0.416898 0.448526 0.441887 -0.869801 0.422171 -0.872367 0.426382 0.466273 0.431458 -0.903042 0.438240 -0.884519 0.466230 0.429192 -0.881590 0.466082 0.417220 -0.893584 0.430336 0.468431 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8644 0.5831 0.5515 0.5581 8.8698 0.5778 8.8724 0.5736 0.5337 0.5685 8.9030 0.5618 8.8845 0.5338 0.5708 8.8816 0.5339 0.5828 8.8936 0.5697 0.5316 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8644 0.4169 0.4485 0.4419 -0.8698 0.4222 -0.8724 0.4264 0.4663 0.4315 -0.9030 0.4382 -0.8845 0.4662 0.4292 -0.8816 0.4661 0.4172 -0.8936 0.4303 0.4684 1.6535 0.8063 0.8183 0.8274 1.6671 0.8022 1.6565 0.8285 0.8050 0.8268 1.6479 0.8304 1.6692 0.8070 0.7978 1.6524 0.8102 0.8066 1.6597 0.7967 0.8080 1.6535 0.8063 0.8183 0.8274 1.6671 0.8022 1.6565 0.8285 0.8050 0.8268 1.6479 0.8304 1.6692 0.8070 0.7978 1.6524 0.8102 0.8066 1.6597 0.7967 0.8080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8072 0.6917 0.1285 0.1238 0.1330 0.6955 0.8018 0.6548 0.1793 0.7482 0.7373 0.1484 0.7008 0.2009 0.6249 0.7952 0.6094 0.8047 0.2033 0.7937 0.5998 0 1 0 2 0 11 2 12 3 6 3 10 4 5 4 8 4 13 6 7 6 9 8 18 10 11 10 16 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007182223 -533.916044170047 -1.30914 0.01511 -1.29403 -1.29418 0.09278 -1.20141 -0.05958 0.07264 0.01305 1.76581 4.48833 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.7561,-1.5513,-2.0139;1.0271,-1.5454,-2.9328;-.1134,-1.1111,-1.9926;1.5767,1.0917,-.6468;-2.3873,-.8678,.7318;-2.1809,-1.7841,.9243;-.0297,2.0341,-.5406;-.2694,1.8222,.3704;-1.7939,-.3327,1.3068;-.6143,1.4758,-1.0715;2.2218,.3628,-.5656;1.8245,-.3613,-1.0832;-1.6098,-.1479,-1.6848;-1.9675,-.4453,-.8087;-2.3584,-.0702,-2.2782;1.8458,-.2713,1.9382;2.0977,-.0335,.9987;1.9996,-1.2137,2.0204;-.5883,.609,2.053;-.7222,1.0593,2.8884;.3395,.2323,2.069; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 388.6997640056 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.849e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.7561,-1.5513,-2.0139;1.0271,-1.5454,-2.9328;-.1134,-1.1111,-1.9926;1.5767,1.0917,-.6468;-2.3873,-.8678,.7318;-2.1809,-1.7841,.9243;-.0297,2.0341,-.5406;-.2694,1.8222,.3704;-1.7939,-.3327,1.3068;-.6143,1.4758,-1.0715;2.2218,.3628,-.5656;1.8245,-.3613,-1.0832;-1.6098,-.1479,-1.6848;-1.9675,-.4453,-.8087;-2.3584,-.0702,-2.2782;1.8458,-.2713,1.9382;2.0977,-.0335,.9987;1.9996,-1.2137,2.0204;-.5883,.609,2.053;-.7222,1.0593,2.8884;.3395,.2323,2.069; -533.96614088 388.69976401 -922.66590488 -1510.59686287 587.93095799 -1064.75126763 530.78512676 2.00599304 35.000013403267 35.000013403267 70.000026806535 -35.081637948570 -3.125632832058 -38.207270780628 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5938 -530.4553 -530.4487 -530.0679 -529.9356 -529.5761 -529.3535 -30.8271 -30.5164 -30.2658 -30.0227 -29.8372 -29.6309 -29.1224 -16.7116 -16.5355 -16.4435 -16.0624 -15.8444 -15.4364 -15.2002 -13.5731 -12.9845 -12.5233 -12.0317 -11.8255 -11.7662 -11.1380 -10.4189 -10.3029 -10.2872 -9.8998 -9.8018 -9.4442 -9.1398 2.5793 3.5251 3.9622 4.3410 4.4981 5.4175 6.9825 7.5648 7.8779 8.4758 9.1706 9.3593 9.4811 10.4599 22.3235 22.6143 22.8603 23.3722 23.7926 24.0061 24.4995 25.0250 25.2499 25.7002 26.0770 26.4052 26.8929 27.1538 27.6427 27.9231 28.1278 28.6123 28.9557 29.5396 29.8135 30.8759 31.4747 31.7555 32.1931 32.7092 32.7811 33.0020 33.4603 34.1564 34.4203 35.4826 37.5889 38.6915 38.9901 45.7742 47.8988 48.0444 48.1841 48.2403 48.3468 48.4468 48.5861 48.6435 48.7122 48.8105 48.8488 48.9698 49.0808 49.1963 49.2996 49.5577 49.6468 49.9974 50.7140 50.8547 52.3424 53.0373 53.3054 53.5744 54.2771 54.4017 55.7528 67.0077 68.3476 68.7200 69.3911 69.6949 69.9578 70.1759 73.7920 73.9235 74.3635 75.2032 75.6410 76.0479 77.4837 686.0338 690.7394 691.4585 692.6232 694.8374 695.2056 696.6664 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.864397 0.416893 0.448510 0.441912 -0.869797 0.422169 -0.872384 0.426359 0.466270 0.431457 -0.902979 0.438207 -0.884563 0.466239 0.429209 -0.881608 0.466100 0.417216 -0.893610 0.430312 0.468486 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8644 0.5831 0.5515 0.5581 8.8698 0.5778 8.8724 0.5736 0.5337 0.5685 8.9030 0.5618 8.8846 0.5338 0.5708 8.8816 0.5339 0.5828 8.8936 0.5697 0.5315 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8644 0.4169 0.4485 0.4419 -0.8698 0.4222 -0.8724 0.4264 0.4663 0.4315 -0.9030 0.4382 -0.8846 0.4662 0.4292 -0.8816 0.4661 0.4172 -0.8936 0.4303 0.4685 1.6535 0.8063 0.8184 0.8274 1.6671 0.8022 1.6565 0.8285 0.8050 0.8268 1.6480 0.8304 1.6691 0.8070 0.7978 1.6524 0.8102 0.8066 1.6597 0.7967 0.8079 1.6535 0.8063 0.8184 0.8274 1.6671 0.8022 1.6565 0.8285 0.8050 0.8268 1.6480 0.8304 1.6691 0.8070 0.7978 1.6524 0.8102 0.8066 1.6597 0.7967 0.8079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8072 0.6918 0.1284 0.1237 0.1330 0.6955 0.8018 0.6548 0.1793 0.7482 0.7373 0.1484 0.7009 0.2009 0.6249 0.7952 0.6094 0.8047 0.2033 0.7937 0.5998 0 1 0 2 0 11 2 12 3 6 3 10 4 5 4 8 4 13 6 7 6 9 8 18 10 11 10 16 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007181593 -533.916048655945 -1.30847 0.01537 -1.29310 -1.29112 0.09242 -1.19870 -0.05994 0.07262 0.01269 1.76328 4.48190 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.7561,-1.5513,-2.0139;1.0271,-1.5454,-2.9328;-.1134,-1.1111,-1.9926;1.5767,1.0917,-.6468;-2.3873,-.8678,.7318;-2.1809,-1.7841,.9243;-.0297,2.0341,-.5406;-.2694,1.8222,.3704;-1.7939,-.3327,1.3068;-.6143,1.4758,-1.0715;2.2218,.3628,-.5656;1.8245,-.3613,-1.0832;-1.6098,-.1479,-1.6848;-1.9675,-.4453,-.8087;-2.3584,-.0702,-2.2782;1.8458,-.2713,1.9382;2.0977,-.0335,.9987;1.9996,-1.2137,2.0204;-.5883,.609,2.053;-.7222,1.0593,2.8884;.3395,.2323,2.069; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 388.6997640056 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.849e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.7561,-1.5513,-2.0139;1.0271,-1.5454,-2.9328;-.1134,-1.1111,-1.9926;1.5767,1.0917,-.6468;-2.3873,-.8678,.7318;-2.1809,-1.7841,.9243;-.0297,2.0341,-.5406;-.2694,1.8222,.3704;-1.7939,-.3327,1.3068;-.6143,1.4758,-1.0715;2.2218,.3628,-.5656;1.8245,-.3613,-1.0832;-1.6098,-.1479,-1.6848;-1.9675,-.4453,-.8087;-2.3584,-.0702,-2.2782;1.8458,-.2713,1.9382;2.0977,-.0335,.9987;1.9996,-1.2137,2.0204;-.5883,.609,2.053;-.7222,1.0593,2.8884;.3395,.2323,2.069; -533.96614305 388.69976401 -922.66590705 -1510.59684675 587.93093970 -1064.75130204 530.78515899 2.00599298 35.000013403349 35.000013403349 70.000026806697 -35.081636103582 -3.125632287177 -38.207268390759 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5904 -530.4551 -530.4518 -530.0664 -529.9367 -529.5776 -529.3526 -30.8272 -30.5160 -30.2661 -30.0221 -29.8374 -29.6311 -29.1220 -16.7111 -16.5356 -16.4443 -16.0616 -15.8448 -15.4366 -15.1995 -13.5732 -12.9840 -12.5233 -12.0316 -11.8253 -11.7662 -11.1379 -10.4182 -10.3030 -10.2879 -9.9001 -9.8013 -9.4443 -9.1397 2.5793 3.5253 3.9620 4.3408 4.4981 5.4177 6.9829 7.5652 7.8776 8.4762 9.1706 9.3598 9.4810 10.4597 22.3237 22.6141 22.8602 23.3723 23.7925 24.0061 24.4994 25.0250 25.2498 25.7002 26.0772 26.4048 26.8931 27.1540 27.6425 27.9231 28.1278 28.6126 28.9561 29.5400 29.8135 30.8766 31.4748 31.7552 32.1936 32.7089 32.7811 33.0021 33.4600 34.1566 34.4208 35.4825 37.5889 38.6918 38.9902 45.7742 47.8986 48.0450 48.1835 48.2404 48.3470 48.4473 48.5860 48.6433 48.7120 48.8107 48.8492 48.9699 49.0808 49.1960 49.2995 49.5578 49.6470 49.9975 50.7138 50.8546 52.3430 53.0370 53.3053 53.5748 54.2772 54.4020 55.7533 67.0077 68.3481 68.7194 69.3912 69.6949 69.9583 70.1762 73.7922 73.9240 74.3630 75.2038 75.6409 76.0478 77.4833 686.0339 690.7403 691.4582 692.6225 694.8383 695.2051 696.6664 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.864379 0.416880 0.448511 0.441927 -0.869808 0.422172 -0.872407 0.426345 0.466283 0.431473 -0.902967 0.438193 -0.884545 0.466227 0.429200 -0.881617 0.466099 0.417220 -0.893611 0.430307 0.468497 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8644 0.5831 0.5515 0.5581 8.8698 0.5778 8.8724 0.5737 0.5337 0.5685 8.9030 0.5618 8.8845 0.5338 0.5708 8.8816 0.5339 0.5828 8.8936 0.5697 0.5315 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8644 0.4169 0.4485 0.4419 -0.8698 0.4222 -0.8724 0.4263 0.4663 0.4315 -0.9030 0.4382 -0.8845 0.4662 0.4292 -0.8816 0.4661 0.4172 -0.8936 0.4303 0.4685 1.6535 0.8063 0.8184 0.8273 1.6671 0.8022 1.6564 0.8285 0.8050 0.8268 1.6480 0.8304 1.6692 0.8070 0.7978 1.6523 0.8102 0.8066 1.6596 0.7967 0.8079 1.6535 0.8063 0.8184 0.8273 1.6671 0.8022 1.6564 0.8285 0.8050 0.8268 1.6480 0.8304 1.6692 0.8070 0.7978 1.6523 0.8102 0.8066 1.6596 0.7967 0.8079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8073 0.6918 0.1284 0.1237 0.1329 0.6955 0.8018 0.6548 0.1793 0.7483 0.7373 0.1483 0.7009 0.2009 0.6249 0.7952 0.6094 0.8047 0.2033 0.7937 0.5998 0 1 0 2 0 11 2 12 3 6 3 10 4 5 4 8 4 13 6 7 6 9 8 18 10 11 10 16 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007181593 -533.916050828154 -1.30847 0.01534 -1.29314 -1.29112 0.09228 -1.19883 -0.05994 0.07265 0.01271 1.76339 4.48219